1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

C16H16OS — CID 70695190

IUPAC1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCOc1cccc(/C=C/c2ccc(SC)cc2)c1
InChIInChI=1S/C16H16OS/c1-17-15-5-3-4-14(12-15)7-6-13-8-10-16(18-2)11-9-13/h3-12H,1-2H3/b7-6+
InChIKeyJTXKNDUHHPCMOX-VOTSOKGWSA-N
MW256.37 g/mol
LogP4.59
Rot. Bonds4

About 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene

1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (PubChem CID 70695190) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
PubChem CID70695190
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
SMILESCOc1cccc(/C=C/c2ccc(SC)cc2)c1
InChIInChI=1S/C16H16OS/c1-17-15-5-3-4-14(12-15)7-6-13-8-10-16(18-2)11-9-13/h3-12H,1-2H3/b7-6+
InChIKeyJTXKNDUHHPCMOX-VOTSOKGWSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The IUPAC name of 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene (CID 70695190) is 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The canonical SMILES for 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is COc1cccc(/C=C/c2ccc(SC)cc2)c1.
What is the InChIKey of 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
The InChIKey is JTXKNDUHHPCMOX-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16OS/c1-17-15-5-3-4-14(12-15)7-6-13-8-10-16(18-2)11-9-13/h3-12H,1-2H3/b7-6+.
What are the key properties of 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene?
1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene has a molecular weight of 256.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene is sourced from PubChem (CID 70695190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).